N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide

C17H31N5O — CID 45204364

IUPACN-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C)c1nnc2n1CCN(CC(C)(C)C)CC2
InChIInChI=1S/C17H31N5O/c1-12(2)16(23)18-13(3)15-20-19-14-7-8-21(9-10-22(14)15)11-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,23)
InChIKeyPQUHJAAZZBQNBC-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.02
Rot. Bonds4

About N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide

N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide (PubChem CID 45204364) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
PubChem CID45204364
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC NameN-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C)c1nnc2n1CCN(CC(C)(C)C)CC2
InChIInChI=1S/C17H31N5O/c1-12(2)16(23)18-13(3)15-20-19-14-7-8-21(9-10-22(14)15)11-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,23)
InChIKeyPQUHJAAZZBQNBC-UHFFFAOYSA-N
XLogP2.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide (CID 45204364) is N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NC(C)c1nnc2n1CCN(CC(C)(C)C)CC2.
What is the InChIKey of N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
The InChIKey is PQUHJAAZZBQNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-12(2)16(23)18-13(3)15-20-19-14-7-8-21(9-10-22(14)15)11-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,23).
What are the key properties of N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide has a molecular weight of 321.47 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 45204364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).